N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide

C19H27FN2O2 — CID 40640694

IUPACN'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-13-4-3-5-17(14(13)2)22-19(24)11-10-18(23)21-12-15-6-8-16(20)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14-,17-/m1/s1
InChIKeyKLMMRKLJWSKXBR-CKEIUWERSA-N
MW334.44 g/mol
LogP3.16
Rot. Bonds6

About N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide

N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide (PubChem CID 40640694) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
PubChem CID40640694
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC NameN'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O2/c1-13-4-3-5-17(14(13)2)22-19(24)11-10-18(23)21-12-15-6-8-16(20)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14-,17-/m1/s1
InChIKeyKLMMRKLJWSKXBR-CKEIUWERSA-N
XLogP3.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 24501815
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
(1R,2R,3R)-N-[(4-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 11920641
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
2-[(2,3-dimethylcyclohexyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 112770347
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 11919685
methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
CID 7299825
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The IUPAC name of N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide (CID 40640694) is N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide.
What is the SMILES notation for N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The canonical SMILES for N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The InChIKey is KLMMRKLJWSKXBR-CKEIUWERSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-13-4-3-5-17(14(13)2)22-19(24)11-10-18(23)21-12-15-6-8-16(20)9-7-15/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14-,17-/m1/s1.
What are the key properties of N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide?
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide has a molecular weight of 334.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide is sourced from PubChem (CID 40640694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).